def restore(self, filename, inplace=True):
'''Read diis contents from a diis file and replace the attributes of
current diis object if needed, then construct the vector.
'''
fdiis = misc.H5TmpFile(filename)
if inplace:
self.filename = filename
self._diisfile = fdiis
diis_keys = fdiis.keys()
x_keys = [k for k in diis_keys if k[0] == 'x']
e_keys = [k for k in diis_keys if k[0] == 'e']
# errvec may be incomplete if program is terminated when generating errvec.
# The last vector or errvec should be excluded.
nd = min(len(x_keys), len(e_keys))
if nd == 0:
return self
if inplace:
if fdiis[x_keys[0]].size < INCORE_SIZE or self.incore:
for key in diis_keys:
self._buffer[key] = numpy.asarray(fdiis[key])
if 'xprev' in diis_keys:
self._xprev = fdiis['xprev']
else:
for key in diis_keys:
self._store(key, fdiis[key].value)
if 'xprev' in diis_keys:
self._store('xprev', numpy.asarray(fdiis['xprev']))
if 'xprev' in self._buffer: # incore
self._xprev = self._buffer['xprev']
else:
self._xprev = self._diisfile['xprev']
self._bookkeep = list(range(nd))
self._head = nd
vecsize = 0
e_mat = []
for i in range(nd):
dti = numpy.asarray(self.get_err_vec(i))
vecsize = dti.size
for j in range(i + 1):
dtj = self.get_err_vec(j)
assert (dtj.size == vecsize)
tmp = 0
for p0, p1 in misc.prange(0, vecsize, BLOCK_SIZE):
tmp += numpy.dot(dti[p0:p1].conj(), dtj[p0:p1])
e_mat.append(tmp)
dti = dtj = None
e_mat = numpy_helper.unpack_tril(e_mat)
space = max(nd, self.space)
self._H = numpy.zeros((space + 1, space + 1), e_mat.dtype)
self._H[0, 1:] = self._H[1:, 0] = 1
self._H[1:nd + 1, 1:nd + 1] = e_mat
return self
def _store(self, key, value):
incore = value.size < INCORE_SIZE or self.incore
if incore:
self._buffer[key] = value
# save the error vector if filename is given, this file can be used to
# restore the DIIS state
if (not incore) or isinstance(self.filename, str):
if self._diisfile is None:
self._diisfile = misc.H5TmpFile(self.filename, 'w')
if key in self._diisfile:
self._diisfile[key][:] = value
else:
self._diisfile[key] = value
# to avoid "Unable to find a valid file signature" error when reload the hdf5
# file from a crashed claculation
self._diisfile.flush()